FMO DATABASE

FMODB ID: K36G3

Calculation Name: 4QTJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QTJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5AP80

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1533527.039381
FMO2-HF: Nuclear repulsion	1472502.680403
FMO2-HF: Total energy	-61024.358978
FMO2-MP2: Total energy	-61204.692568

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:5:MET)

Summations of interaction energy for fragment #1(A:5:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-14.923	-18.086	17.061	-6.887	-7.01	0.038

Interaction energy analysis for fragmet #1(A:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.047

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	VAL	0	0.024	0.009	3.745	-1.769	0.142	-0.009	-0.990	-0.912	0.004
4	A	8	PRO	0	-0.042	-0.026	6.113	0.422	0.422	0.000	0.000	0.000	0.000
5	A	9	THR	0	-0.019	-0.013	9.963	-0.039	-0.039	0.000	0.000	0.000	0.000
6	A	10	TYR	0	-0.023	-0.047	11.812	0.064	0.064	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.019	-0.013	13.924	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.037	0.025	15.635	0.039	0.039	0.000	0.000	0.000	0.000
9	A	13	TYR	0	-0.033	-0.031	19.372	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	14	ILE	0	0.011	-0.005	19.743	0.008	0.008	0.000	0.000	0.000	0.000
11	A	15	HIS	0	0.021	0.031	23.229	0.013	0.013	0.000	0.000	0.000	0.000
12	A	16	ASN	0	0.001	-0.012	27.016	0.014	0.014	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.054	0.006	26.721	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	18	ARG	1	1.018	1.017	26.784	0.108	0.108	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.724	-0.826	23.772	-0.183	-0.183	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.031	0.002	22.039	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.000	-0.012	21.872	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.009	0.022	23.039	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.031	0.013	16.756	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.019	-0.015	18.397	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.004	-0.016	19.994	0.017	0.017	0.000	0.000	0.000	0.000
22	A	26	GLN	0	0.082	0.038	17.341	0.032	0.032	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.036	-0.012	14.495	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.064	-0.032	16.775	0.016	0.016	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.842	-0.909	19.586	-0.148	-0.148	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.837	0.922	15.488	0.153	0.153	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.018	-0.001	15.040	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.039	-0.021	12.915	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.846	-0.919	7.350	-0.883	-0.883	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.049	-0.002	10.785	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.021	-0.013	7.808	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.033	0.004	6.661	0.306	0.306	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.765	0.819	2.216	-10.081	-16.357	16.137	-5.164	-4.696	0.044
34	A	38	ARG	1	0.864	0.922	7.656	-0.787	-0.787	0.000	0.000	0.000	0.000
35	A	39	PRO	0	0.009	0.015	6.344	0.526	0.526	0.000	0.000	0.000	0.000
36	A	40	HIS	0	-0.002	-0.012	5.438	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.818	-0.916	7.882	-0.166	-0.166	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.969	0.975	7.422	0.026	0.026	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.725	-0.822	2.628	-2.368	-1.166	0.933	-0.733	-1.402	-0.010
40	A	44	ARG	1	0.819	0.904	7.293	-0.293	-0.293	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.016	0.013	10.433	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.004	-0.001	7.648	0.023	0.023	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.015	0.007	5.388	0.031	0.031	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.086	-0.032	9.925	0.070	0.070	0.000	0.000	0.000	0.000
45	A	49	VAL	0	0.039	0.021	13.046	0.079	0.079	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.061	-0.077	15.581	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.039	0.012	17.108	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.033	-0.013	12.557	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.008	-0.010	14.022	0.110	0.110	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.006	0.000	8.709	-0.068	-0.068	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.029	0.010	13.311	0.114	0.114	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.007	0.000	12.493	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.077	0.045	14.395	0.006	0.006	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.821	-0.874	15.930	0.153	0.153	0.000	0.000	0.000	0.000
55	A	59	GLN	0	-0.036	-0.025	17.483	0.041	0.041	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.007	0.010	15.186	0.015	0.015	0.000	0.000	0.000	0.000
57	A	61	SER	0	0.028	0.009	11.882	0.073	0.073	0.000	0.000	0.000	0.000
58	A	62	GLY	0	-0.006	0.009	12.561	0.126	0.126	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.071	-0.037	10.594	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.958	0.979	15.029	-0.303	-0.303	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.955	0.975	17.273	-0.134	-0.134	0.000	0.000	0.000	0.000
62	A	66	TRP	0	0.090	0.050	9.060	0.149	0.149	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.034	-0.024	13.306	0.021	0.021	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.714	-0.807	12.449	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.021	0.020	13.948	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.003	0.005	15.985	0.011	0.011	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.020	-0.006	18.703	0.016	0.016	0.000	0.000	0.000	0.000
68	A	72	TRP	0	0.033	-0.016	17.872	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.010	0.008	23.632	0.009	0.009	0.000	0.000	0.000	0.000
70	A	74	PRO	0	0.000	-0.011	26.179	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.029	0.035	26.361	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.880	0.934	27.877	0.039	0.039	0.000	0.000	0.000	0.000
73	A	77	ILE	0	0.069	0.037	28.870	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	78	GLN	0	0.023	0.011	28.706	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.032	0.014	29.934	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.880	0.936	29.104	0.074	0.074	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.033	-0.001	23.485	0.000	0.000	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.023	-0.001	24.707	0.011	0.011	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.010	-0.013	24.364	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	84	TYR	0	-0.015	-0.022	22.637	0.024	0.024	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.039	0.030	24.042	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.791	-0.881	21.507	-0.119	-0.119	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.041	-0.015	23.823	0.007	0.007	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.862	-0.921	24.848	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.801	0.878	21.767	0.090	0.090	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.931	0.966	26.256	0.023	0.023	0.000	0.000	0.000	0.000
87	A	203	GLY	0	0.004	0.003	24.500	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	204	LEU	0	-0.048	-0.021	17.427	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	205	VAL	0	-0.020	-0.014	22.105	0.027	0.027	0.000	0.000	0.000	0.000
90	A	206	LYS	1	0.805	0.904	17.886	0.057	0.057	0.000	0.000	0.000	0.000
91	A	207	LYS	1	0.819	0.914	20.558	0.168	0.168	0.000	0.000	0.000	0.000
92	A	208	THR	0	-0.014	0.000	19.223	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	209	ILE	0	0.041	0.023	21.180	0.015	0.015	0.000	0.000	0.000	0.000
94	A	210	THR	0	-0.040	-0.030	21.217	0.005	0.005	0.000	0.000	0.000	0.000
95	A	211	LEU	0	0.046	0.057	22.848	0.001	0.001	0.000	0.000	0.000	0.000
96	A	212	THR	0	-0.025	-0.032	23.760	0.015	0.015	0.000	0.000	0.000	0.000
97	A	213	THR	0	0.046	0.029	25.378	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	214	THR	0	-0.051	-0.050	27.029	0.017	0.017	0.000	0.000	0.000	0.000
99	A	215	THR	0	0.032	0.001	24.590	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	216	LYS	1	0.975	0.995	26.890	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	217	GLU	-1	-0.771	-0.874	29.621	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	218	LEU	0	-0.073	-0.032	23.479	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	219	HIS	0	-0.030	-0.013	26.864	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	220	MET	0	-0.031	-0.001	22.154	0.005	0.005	0.000	0.000	0.000	0.000
105	A	221	GLU	-1	-0.933	-0.960	26.992	0.016	0.016	0.000	0.000	0.000	0.000
106	A	222	GLY	0	-0.012	-0.002	28.366	0.006	0.006	0.000	0.000	0.000	0.000
107	A	223	LYS	1	0.830	0.896	25.703	-0.074	-0.074	0.000	0.000	0.000	0.000
108	A	224	ALA	0	0.012	0.008	29.075	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	225	GLU	-1	-0.833	-0.900	25.455	0.082	0.082	0.000	0.000	0.000	0.000
110	A	226	LYS	1	0.953	0.976	24.600	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	227	GLN	0	-0.023	-0.021	20.840	0.002	0.002	0.000	0.000	0.000	0.000
112	A	228	THR	0	-0.055	-0.052	21.142	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	229	ILE	0	0.034	0.025	18.949	0.016	0.016	0.000	0.000	0.000	0.000
114	A	230	HIS	1	0.797	0.879	17.126	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	231	LEU	0	0.050	0.031	17.227	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	232	ILE	0	-0.047	-0.034	15.023	0.052	0.052	0.000	0.000	0.000	0.000
117	A	233	SER	0	0.000	-0.002	16.447	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	234	TYR	0	0.000	-0.038	13.931	0.049	0.049	0.000	0.000	0.000	0.000
119	A	235	TYR	0	0.027	0.019	18.571	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	236	SER	0	0.043	-0.001	21.386	0.026	0.026	0.000	0.000	0.000	0.000
121	A	237	LYS	1	0.890	0.907	24.283	0.103	0.103	0.000	0.000	0.000	0.000
122	A	238	GLN	0	0.079	0.042	26.302	0.006	0.006	0.000	0.000	0.000	0.000
123	A	239	ASP	-1	-0.765	-0.798	22.765	-0.234	-0.234	0.000	0.000	0.000	0.000
124	A	240	ILE	0	-0.027	-0.010	24.214	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	241	ASP	-1	-0.841	-0.898	26.850	-0.115	-0.115	0.000	0.000	0.000	0.000
126	A	242	SER	0	-0.059	-0.047	26.810	0.001	0.001	0.000	0.000	0.000	0.000
127	A	243	GLY	0	0.006	0.005	27.591	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	244	LYS	1	0.840	0.918	20.042	0.263	0.263	0.000	0.000	0.000	0.000
129	A	245	LEU	0	-0.065	-0.033	19.721	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	246	GLN	0	0.051	0.030	22.566	0.028	0.028	0.000	0.000	0.000	0.000
131	A	247	ARG	1	0.753	0.855	22.418	0.138	0.138	0.000	0.000	0.000	0.000
132	A	248	PRO	0	0.014	0.037	20.826	0.008	0.008	0.000	0.000	0.000	0.000
133	A	249	SER	0	-0.069	-0.061	22.836	0.015	0.015	0.000	0.000	0.000	0.000
134	A	250	GLU	-1	-0.888	-0.929	26.113	-0.150	-0.150	0.000	0.000	0.000	0.000
135	A	251	SER	0	-0.010	-0.030	23.042	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	252	ASP	-1	-0.798	-0.881	19.209	-0.328	-0.328	0.000	0.000	0.000	0.000
137	A	253	LEU	0	-0.043	-0.022	18.556	0.013	0.013	0.000	0.000	0.000	0.000
138	A	254	LYS	1	0.929	0.980	22.624	0.154	0.154	0.000	0.000	0.000	0.000
139	A	255	HIS	0	-0.003	-0.007	25.762	0.020	0.020	0.000	0.000	0.000	0.000
140	A	256	VAL	0	-0.020	0.008	21.775	0.009	0.009	0.000	0.000	0.000	0.000
141	A	257	GLN	0	0.018	0.008	25.094	0.004	0.004	0.000	0.000	0.000	0.000
142	A	258	ILE	0	-0.081	-0.044	25.417	0.006	0.006	0.000	0.000	0.000	0.000
143	A	259	SER	0	0.051	0.028	26.888	0.015	0.015	0.000	0.000	0.000	0.000
144	A	260	PRO	0	0.003	-0.015	28.781	0.000	0.000	0.000	0.000	0.000	0.000
145	A	261	ALA	0	0.065	0.034	29.162	0.003	0.003	0.000	0.000	0.000	0.000
146	A	262	LEU	0	0.006	0.000	24.342	0.004	0.004	0.000	0.000	0.000	0.000
147	A	263	TRP	0	-0.023	-0.032	28.200	0.000	0.000	0.000	0.000	0.000	0.000
148	A	264	THR	0	-0.044	-0.012	31.320	0.002	0.002	0.000	0.000	0.000	0.000
149	A	265	MET	0	0.041	0.040	26.846	0.000	0.000	0.000	0.000	0.000	0.000
150	A	266	VAL	0	-0.050	-0.035	28.268	0.002	0.002	0.000	0.000	0.000	0.000
151	A	267	GLN	0	-0.051	-0.030	30.407	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	268	GLU	-1	-0.874	-0.926	31.735	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	269	ASN	0	-0.093	-0.047	26.902	0.012	0.012	0.000	0.000	0.000	0.000
154	A	270	SER	0	-0.023	-0.003	31.309	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:MET)